Jakub Jakowiecki
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View article: Large scale investigation of GPCR molecular dynamics data uncovers allosteric sites and lateral gateways
Large scale investigation of GPCR molecular dynamics data uncovers allosteric sites and lateral gateways Open
View article: Conformational Changes and Unfolding of β-Amyloid Substrates in the Active Site of γ-Secretase
Conformational Changes and Unfolding of β-Amyloid Substrates in the Active Site of γ-Secretase Open
Alzheimer’s disease (AD) is the leading cause of dementia and is characterized by a presence of amyloid plaques, composed mostly of the amyloid-β (Aβ) peptides, in the brains of AD patients. The peptides are generated from the amyloid prec…
View article: GS-SMD server for steered molecular dynamics of peptide substrates in the active site of the γ-secretase complex
GS-SMD server for steered molecular dynamics of peptide substrates in the active site of the γ-secretase complex Open
Despite recent advances in research, the mechanism of Alzheimer's disease is not fully understood yet. Understanding the process of cleavage and then trimming of peptide substrates, can help selectively block γ-secretase (GS) to stop overp…
View article: The Role of Cholesterol in Amyloidogenic Substrate Binding to the γ-Secretase Complex
The Role of Cholesterol in Amyloidogenic Substrate Binding to the γ-Secretase Complex Open
Alzheimer’s disease is the most common progressive neurodegenerative disorder and is characterized by the presence of amyloid β (Aβ) plaques in the brain. The γ-secretase complex, which produces Aβ, is an intramembrane-cleaving protease co…
View article: GPCRsignal: webserver for analysis of the interface between G-protein–coupled receptors and their effector proteins by dynamics and mutations
GPCRsignal: webserver for analysis of the interface between G-protein–coupled receptors and their effector proteins by dynamics and mutations Open
GPCRsignal (https://gpcrsignal.biomodellab.eu/) is a webserver devoted to signaling complexes of G-protein–coupled receptors (GPCRs). The recent improvement in cryo-electron microscopy resulted in the determination of a large number of hig…
View article: Allosteric Modulation of the CB1 Cannabinoid Receptor by Cannabidiol—A Molecular Modeling Study of the N-Terminal Domain and the Allosteric-Orthosteric Coupling
Allosteric Modulation of the CB1 Cannabinoid Receptor by Cannabidiol—A Molecular Modeling Study of the N-Terminal Domain and the Allosteric-Orthosteric Coupling Open
The CB1 cannabinoid receptor (CB1R) contains one of the longest N termini among class A G protein-coupled receptors. Mutagenesis studies suggest that the allosteric binding site of cannabidiol (CBD) involves residues from the N terminal do…
View article: The Hydrophobic Ligands Entry and Exit from the GPCR Binding Site-SMD and SuMD Simulations
The Hydrophobic Ligands Entry and Exit from the GPCR Binding Site-SMD and SuMD Simulations Open
Most G protein-coupled receptors that bind the hydrophobic ligands (lipid receptors and steroid receptors) belong to the most populated class A (rhodopsin-like) of these receptors. Typical examples of lipid receptors are: rhodopsin, cannab…
View article: GPCRM: a homology modeling web service with triple membrane-fitted quality assessment of GPCR models
GPCRM: a homology modeling web service with triple membrane-fitted quality assessment of GPCR models Open
Due to the involvement of G protein-coupled receptors (GPCRs) in most of the physiological and pathological processes in humans they have been attracting a lot of attention from pharmaceutical industry as well as from scientific community.…
View article: Aquaporin–graphene interface: relevance to point-of-care device for renal cell carcinoma and desalination
Aquaporin–graphene interface: relevance to point-of-care device for renal cell carcinoma and desalination Open
The aquaporin superfamily of hydrophobic integral membrane proteins constitutes water channels essential to the movement of water across the cell membrane, maintaining homeostatic equilibrium. During the passage of water between the extrac…
View article: Supplementary material from "Aquaporin–graphene interface: relevance to point-of-care device for renal cell carcinoma and desalination"
Supplementary material from "Aquaporin–graphene interface: relevance to point-of-care device for renal cell carcinoma and desalination" Open
The aquaporin superfamily of hydrophobic integral membrane proteins constitutes water channels essential to the movement of water across the cell membrane, maintaining homeostatic equilibrium. During the passage of water between the extrac…